Summary

IMPPAT Phytochemical identifier: IMPHY000649

Phytochemical name: trans-10-Hydroxythebaine

Synonymous chemical names:
16-hydroxythebaine

External chemical identifiers:
CID:100999616

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Chemical structure information

SMILES:
COC1=CC=C2[C@@]34[C@H]1Oc1c4c([C@@H]([C@H]2N(CC3)C)O)ccc1OC

InChI:
InChI=1S/C19H21NO4/c1-20-9-8-19-11-5-7-13(23-3)18(19)24-17-12(22-2)6-4-10(14(17)19)16(21)15(11)20/h4-7,15-16,18,21H,8-9H2,1-3H3/t15-,16-,18-,19-/m0/s1

InChIKey:
VECPGQUFCGCGNG-CAMMJAKZSA-N

DeepSMILES:
COC=CC=C[C@][C@H]6Occ5c[C@@H][C@H]9NCC%11))C)))O))ccc6OC

Functional groups:
CN(C)C, CO, COC1=CC=C(C)CC1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2Oc3cccc4c3C23CCNC(C4)C3=C1

Scaffold Graph/Node level:
C1CC2CC3NCCC45C(CCCC34)OC(C1)C25

Scaffold Graph level:
C1CC2CC3CCCC45C(CCCC34)CC(C1)C25

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Morphinans

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Morphinan alkaloids

NP-Likeness score: 2.067

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Chemical structure download